Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-beta' and Ligand = 'BDBM50496454'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496454 (CHEMBL3128287) Show SMILES COc1nc(nc(OC)c1Sc1nc(N)cc(NC(=O)C=C)n1)N1CCN(CCOCCOCCOCCO)CC1 Show InChI InChI=1S/C25H38N8O7S/c1-4-20(35)28-19-17-18(26)27-25(29-19)41-21-22(36-2)30-24(31-23(21)37-3)33-7-5-32(6-8-33)9-11-38-13-15-40-16-14-39-12-10-34/h4,17,34H,1,5-16H2,2-3H3,(H3,26,27,28,29,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
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